1CW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C6 | sing | 1.36Å | 1.38Å | |
| N | C | sing | 1.40Å | 1.36Å | |
| O | C5 | doub | 1.22Å | 1.38Å | |
| C6 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.50Å | |
| C5 | O1 | sing | 1.35Å | 1.37Å | |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C6 | C | 117.5° | 120.2° |
| O2 | C6 | C4 | 121.5° | 120.2° |
| C6 | O2 | H5 | 109.5° | 114.0° |
| N | C | C6 | 118.2° | 120.0° |
| N | C | C1 | 121.8° | 120.0° |
| C | N | H6 | 109.5° | 120.0° |
| C | N | H7 | 109.5° | 120.0° |
| O | C5 | C4 | 120.3° | 120.0° |
| O | C5 | O1 | 117.7° | 120.0° |
| C | C6 | C4 | 121.0° | 119.6° |
| C6 | C | C1 | 120.0° | 120.0° |
| C6 | C4 | C5 | 122.5° | 120.2° |
| C6 | C4 | C3 | 118.6° | 119.7° |
| C | C1 | C2 | 118.9° | 120.3° |
| C | C1 | H4 | 120.5° | 119.9° |
| C4 | C5 | O1 | 117.6° | 120.0° |
| C5 | C4 | C3 | 118.9° | 120.2° |
| C5 | O1 | H1 | 109.5° | 117.0° |
| C4 | C3 | C2 | 120.4° | 120.0° |
| C4 | C3 | H2 | 119.8° | 120.0° |
| C1 | C2 | C3 | 121.3° | 120.4° |
| C1 | C2 | H3 | 119.4° | 119.8° |
| C2 | C1 | H4 | 120.6° | 119.9° |
| C2 | C3 | H2 | 119.8° | 120.0° |
| C3 | C2 | H3 | 119.4° | 119.8° |
| H6 | N | H7 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C6 | C | N | 0.8° | 0.6° |
| O2 | C6 | C | C4 | 179.2° | 179.4° |
| O2 | C6 | C | C1 | 178.9° | 179.9° |
| O2 | C6 | C4 | C5 | 1.2° | 0.3° |
| O2 | C6 | C4 | C3 | 179.4° | 179.9° |
| N | C | C6 | C1 | 179.7° | 179.5° |
| N | C | C6 | C4 | 180.0° | 180.0° |
| N | C | C1 | C2 | 179.3° | 179.7° |
| N | C | C1 | H4 | 0.7° | 0.2° |
| C | N | H6 | H7 | 120.0° | 180.0° |
| O | C5 | C4 | C6 | 43.9° | 0.3° |
| O | C5 | C4 | O1 | 156.1° | 179.7° |
| O | C5 | C4 | C3 | 136.8° | 180.0° |
| O | C5 | O1 | H1 | 0.0° | 0.0° |
| C | C6 | C4 | C5 | 179.6° | 179.7° |
| C | C6 | C4 | C3 | 0.3° | 0.5° |
| C6 | C | C1 | C2 | 1.1° | 0.2° |
| C6 | C | C1 | H4 | 178.9° | 179.7° |
| C | C6 | O2 | H5 | 163.8° | 90.0° |
| C6 | C | N | H6 | 180.0° | 0.0° |
| C6 | C | N | H7 | 60.0° | 180.0° |
| C4 | C6 | C | C1 | 0.3° | 0.5° |
| C6 | C4 | C5 | C3 | 179.4° | 179.8° |
| C6 | C4 | C5 | O1 | 112.2° | 179.4° |
| C6 | C4 | C3 | C2 | 0.1° | 0.2° |
| C6 | C4 | C3 | H2 | 179.9° | 179.7° |
| C4 | C6 | O2 | H5 | 15.4° | 90.6° |
| C | C1 | C2 | H4 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 1.3° | 0.1° |
| C | C1 | C2 | H3 | 178.7° | 180.0° |
| C1 | C | N | H6 | 0.4° | 179.5° |
| C1 | C | N | H7 | 120.3° | 0.5° |
| C5 | C4 | C3 | C2 | 179.5° | 180.0° |
| C4 | C5 | O1 | H1 | 156.7° | 179.7° |
| C5 | C4 | C3 | H2 | 0.5° | 0.0° |
| O1 | C5 | C4 | C3 | 67.2° | 0.3° |
| C4 | C3 | C2 | C1 | 0.7° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H3 | 179.3° | 180.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 179.3° | 180.0° |
| C3 | C2 | C1 | H4 | 178.7° | 180.0° |
| H2 | C3 | C2 | H3 | 0.7° | 0.1° |
| H3 | C2 | C1 | H4 | 1.3° | 0.1° |
